(3aR,4R,9bS)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;(3aS,4S,9bR)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;tetrahydrochloride

C36H44Cl4N4 — CID 162190975

IUPAC(3aR,4R,9bS)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;(3aS,4S,9bR)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;tetrahydrochloride
SMILESC[C@@]12CCN[C@@H]1c1ccccc1N[C@@H]2c1ccccc1.C[C@]12CCN[C@H]1c1ccccc1N[C@H]2c1ccccc1.Cl.Cl.Cl.Cl
InChIInChI=1S/2C18H20N2.4ClH/c2*1-18-11-12-19-17(18)14-9-5-6-10-15(14)20-16(18)13-7-3-2-4-8-13;;;;/h2*2-10,16-17,19-20H,11-12H2,1H3;4*1H/t2*16-,17-,18+;;;;/m10..../s1
InChIKeyIOGAMAVBBQJWNB-WHAJXDEZSA-N
MW674.59 g/mol
LogP9.48
Rot. Bonds2

About (3aR,4R,9bS)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;(3aS,4S,9bR)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;tetrahydrochloride

(3aR,4R,9bS)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;(3aS,4S,9bR)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;tetrahydrochloride (PubChem CID 162190975) has the molecular formula C36H44Cl4N4 and a molecular weight of 674.59 g/mol. Its IUPAC name is (3aR,4R,9bS)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;(3aS,4S,9bR)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;tetrahydrochloride.

Molecular Properties

Compound Name(3aR,4R,9bS)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;(3aS,4S,9bR)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;tetrahydrochloride
PubChem CID162190975
Molecular FormulaC36H44Cl4N4
Molecular Weight674.59 g/mol
Exact Mass672.23
IUPAC Name(3aR,4R,9bS)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;(3aS,4S,9bR)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;tetrahydrochloride
SMILESC[C@@]12CCN[C@@H]1c1ccccc1N[C@@H]2c1ccccc1.C[C@]12CCN[C@H]1c1ccccc1N[C@H]2c1ccccc1.Cl.Cl.Cl.Cl
InChIInChI=1S/2C18H20N2.4ClH/c2*1-18-11-12-19-17(18)14-9-5-6-10-15(14)20-16(18)13-7-3-2-4-8-13;;;;/h2*2-10,16-17,19-20H,11-12H2,1H3;4*1H/t2*16-,17-,18+;;;;/m10..../s1
InChIKeyIOGAMAVBBQJWNB-WHAJXDEZSA-N
XLogP9.48
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.59
LogP ≤ 59.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3aR,4R,9bS)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;(3aS,4S,9bR)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;tetrahydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bS)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;(3aS,4S,9bR)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;tetrahydrochloride?
The IUPAC name of (3aR,4R,9bS)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;(3aS,4S,9bR)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;tetrahydrochloride (CID 162190975) is (3aR,4R,9bS)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;(3aS,4S,9bR)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;tetrahydrochloride.
What is the SMILES notation for (3aR,4R,9bS)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;(3aS,4S,9bR)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;tetrahydrochloride?
The canonical SMILES for (3aR,4R,9bS)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;(3aS,4S,9bR)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;tetrahydrochloride is C[C@@]12CCN[C@@H]1c1ccccc1N[C@@H]2c1ccccc1.C[C@]12CCN[C@H]1c1ccccc1N[C@H]2c1ccccc1.Cl.Cl.Cl.Cl.
What is the InChIKey of (3aR,4R,9bS)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;(3aS,4S,9bR)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;tetrahydrochloride?
The InChIKey is IOGAMAVBBQJWNB-WHAJXDEZSA-N. The full InChI is InChI=1S/2C18H20N2.4ClH/c2*1-18-11-12-19-17(18)14-9-5-6-10-15(14)20-16(18)13-7-3-2-4-8-13;;;;/h2*2-10,16-17,19-20H,11-12H2,1H3;4*1H/t2*16-,17-,18+;;;;/m10..../s1.
What are the key properties of (3aR,4R,9bS)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;(3aS,4S,9bR)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;tetrahydrochloride?
(3aR,4R,9bS)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;(3aS,4S,9bR)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;tetrahydrochloride has a molecular weight of 674.59 g/mol, XLogP of 9.48, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bS)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;(3aS,4S,9bR)-3a-methyl-4-phenyl-1,2,3,4,5,9b-hexahydropyrrolo[3,2-c]quinoline;tetrahydrochloride is sourced from PubChem (CID 162190975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).